1.0 2016-09-30 22:55:08 UTC 2020-04-22 15:10:57 UTC BMDB0002399 BMDB02399 Cystathionine sulfoxide Cystathionine sulphoxide [R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoate [R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoic acid (2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoate (2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulphinyl]butanoate (2S)-2-Amino-4-[(2R)-2-amino-2-carboxyethanesulphinyl]butanoic acid Cystathionine sulfoxide C7H14N2O5S 238.261 238.062342258 (2S)-2-amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoic acid cystathionine sulfoxide 54927-81-0 N[C@@H](CCS(=O)C[C@H](N)C(O)=O)C(O)=O InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1 JNUGGJHCMRWUDV-FMMPLYQGSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids Amino acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Sulfinyl compounds Sulfoxides Thia fatty acids Aliphatic acyclic compound Amine Amino acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfinyl compound Sulfoxide Thia fatty acid Aliphatic acyclic compounds Solid logp -4.16 ALOGPS logs -0.77 ALOGPS logp -7.8 ChemAxon pka_strongest_acidic 1.33 ChemAxon pka_strongest_basic 9.2 ChemAxon iupac (2S)-2-amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoic acid ChemAxon average_mass 238.261 ChemAxon mono_mass 238.062342258 ChemAxon smiles N[C@@H](CCS(=O)C[C@H](N)C(O)=O)C(O)=O ChemAxon formula C7H14N2O5S ChemAxon inchi InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1 ChemAxon inchikey JNUGGJHCMRWUDV-FMMPLYQGSA-N ChemAxon polar_surface_area 143.71 ChemAxon refractivity 53.2 ChemAxon polarizability 22.81 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24447 Specdb::CMs 38411 Specdb::CMs 131686 Specdb::CMs 139420 Specdb::MsMs 320092 Specdb::MsMs 320093 Specdb::MsMs 320094 Specdb::MsMs 367405 Specdb::MsMs 367406 Specdb::MsMs 367407 Specdb::MsMs 2450107 Specdb::MsMs 2450108 Specdb::MsMs 2450109 Specdb::MsMs 2488185 Specdb::MsMs 2488186 Specdb::MsMs 2488187 Specdb::NmrOneD 10382 Specdb::NmrOneD 10383 Specdb::NmrOneD 10384 Specdb::NmrOneD 10385 Specdb::NmrOneD 10386 Specdb::NmrOneD 10387 Specdb::NmrOneD 10388 Specdb::NmrOneD 10389 Specdb::NmrOneD 10390 Specdb::NmrOneD 10391 Specdb::NmrOneD 10392 Specdb::NmrOneD 10393 Specdb::NmrOneD 10394 Specdb::NmrOneD 10395 Specdb::NmrOneD 10396 Specdb::NmrOneD 10397 Specdb::NmrOneD 10398 Specdb::NmrOneD 10399 Specdb::NmrOneD 10400 Specdb::NmrOneD 10401 FDB022995 149828 171386 174226 6666